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Home> Encyclopedia >   /  Agrochemical Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Surfactants  /  Organic Intermediates
3-[2-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;chloride structure
3-[2-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;chloride structure

3-[2-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;chloride

Iupac Name:tetraethylazanium;bromide
CAS No.:71-91-0
Molecular Weight:210.1551
1. Names and Identifiers
1.1 Name
3-[2-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-[2-[2-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;chloride
1.2 CAS No.
71-91-0
1.3 CID
6285
1.4 Molecular Formula
C27H42N8O8 (isomer)
1.5 Inchi
InChI=1S/C8H20N.BrH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1
1.6 InChkey
HWCKGOZZJDHMNC-UHFFFAOYSA-M
1.7 Canonical Smiles
CC[N+](CC)(CC)CC.[Br-]
1.8 Isomers Smiles
CC[N+](CC)(CC)CC.[Br-]
2. Properties
3.1 Melting point
285℃ (dec.)
3.1 Refractive index
1,442-1,444
3.1 Precise Quality
209.07800
3.1 PSA
0.00000
3.1 logP
-1.11320
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
BS5950000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:210.1551g/mol
  • Molecular Formula:C27H42N8O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:209.07791
  • Monoisotopic Mass:209.07791
  • Complexity:47.5
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:0
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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